1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea

C28H30ClN3O2S3 — CID 67850174

IUPAC1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)N(Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1)c1c(SC)cc(C)nc1SC
InChIInChI=1S/C28H30ClN3O2S3/c1-17-6-11-22-21(14-17)25(19-7-9-20(29)10-8-19)23(34-22)16-32(28(33)30-12-13-35-3)26-24(36-4)15-18(2)31-27(26)37-5/h6-11,14-15H,12-13,16H2,1-5H3,(H,30,33)
InChIKeyGXMSDINNOBZCBR-UHFFFAOYSA-N
MW572.22 g/mol
LogP8.29
Rot. Bonds9

About 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea

1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea (PubChem CID 67850174) has the molecular formula C28H30ClN3O2S3 and a molecular weight of 572.22 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea
PubChem CID67850174
Molecular FormulaC28H30ClN3O2S3
Molecular Weight572.22 g/mol
Exact Mass571.12
IUPAC Name1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)N(Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1)c1c(SC)cc(C)nc1SC
InChIInChI=1S/C28H30ClN3O2S3/c1-17-6-11-22-21(14-17)25(19-7-9-20(29)10-8-19)23(34-22)16-32(28(33)30-12-13-35-3)26-24(36-4)15-18(2)31-27(26)37-5/h6-11,14-15H,12-13,16H2,1-5H3,(H,30,33)
InChIKeyGXMSDINNOBZCBR-UHFFFAOYSA-N
XLogP8.29
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.22
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea (CID 67850174) is 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea is CSCCNC(=O)N(Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1)c1c(SC)cc(C)nc1SC.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea?
The InChIKey is GXMSDINNOBZCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2S3/c1-17-6-11-22-21(14-17)25(19-7-9-20(29)10-8-19)23(34-22)16-32(28(33)30-12-13-35-3)26-24(36-4)15-18(2)31-27(26)37-5/h6-11,14-15H,12-13,16H2,1-5H3,(H,30,33).
What are the key properties of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea?
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea has a molecular weight of 572.22 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea is sourced from PubChem (CID 67850174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).